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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/2511
DC FieldValueLanguage
dc.contributor.authorStefan Richteren_US
dc.contributor.authorDimić, Dušanen_US
dc.contributor.authorMilena R. Kaluđerovićen_US
dc.contributor.authorFabian Mohren_US
dc.contributor.authorGoran N. Kaluđerovićen_US
dc.date.accessioned2025-08-20T20:10:51Z-
dc.date.available2025-08-20T20:10:51Z-
dc.date.issued7-07-27-
dc.identifier.urihttps://dspace.ffh.bg.ac.rs/handle/123456789/2511-
dc.description.abstractThe development of novel platinum-based anticancer agents remains a critical objective in medicinal inorganic chemistry, particularly in light of resistance and toxicity limitations associated with cisplatin. In this study, the synthesis, structural characterization, quantum chemical analysis, and cytotoxic evaluation of four new acetylplatinum(II) complexes (cis-[Pt(COMe)2(PASO2)2], cis-[Pt(COMe)2(DAPTA)2], trans-[Pt(COMe)Cl(DAPTA)2], and trans-[Pt(COMe)Cl(PASO2)]: 1–4, respectively) bearing cage phosphine ligands PASO2 (2-thia-1,3,5-triaza-phosphaadamantane 2,2-dioxide) and DAPTA (3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane) are presented. The coordination geometries and NMR spectral features of the cis/trans isomers were elucidated through multinuclear NMR and DFT calculations at the B3LYP/6-311++G(d,p)/LanL2DZ level, with strong agreement between experimental and theoretical data. Quantum Theory of Atoms in Molecules (QTAIM) analysis was applied to investigate bonding interactions and assess the covalent character of Pt–ligand bonds. Cytotoxicity was evaluated against five human cancer cell lines. The PASO2-containing complex in cis-configuration, 1, demonstrated superior activity against thyroid (8505C) and head and neck (A253) cancer cells, with potency surpassing that of cisplatin. The DAPTA complex 2 showed enhanced activity toward ovarian (A2780) cancer cells. These findings highlight the influence of ligand structure and isomerism on biological activity, supporting the rational design of phosphine-based Pt(II) anticancer drugs.en_US
dc.language.isoenen_US
dc.publisherMDPIen_US
dc.relationMinistry of Science, Technological Development and Innovation of the Republic of Serbiaen_US
dc.relation.ispartofInorganicsen_US
dc.subjectplatinum(II) complexes; DFT; QTAIM; cytotoxic activity; NMRen_US
dc.titleStructural, Quantum Chemical, and Cytotoxicity Analysis of Acetylplatinum(II) Complexes with PASO2 and DAPTA Ligandsen_US
dc.typeArticleen_US
dc.coverage.doi10.3390/inorganics13080253en_US
dc.relation.grantno451-03-137/2025-03/200146 and 451-03-136/2025-03/200146en_US
dc.relation.firstpage253en_US
dc.relation.issue8en_US
dc.relation.volume13en_US
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.openairetypeArticle-
item.fulltextNo Fulltext-
item.grantfulltextnone-
crisitem.author.orcid0000-0001-8127-5396-
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University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry